Searcharxiv⌕ Search

arXiv · 2609.36681

Averaging in thermodynamic dislocation theory: general macroscopically uniform stress and strain states

Abstract

The averaging procedure, developed for polycrystalline bars under axially symmetric tension or compression, is extended to arbitrary macroscopically uniform stress and strain states. Starting from the equal probability hypothesis for grain orientations, the mean resolved shear stress and the mean resolved elastic and plastic shear strains are defined as root-mean-square averages over all slip-system orientations. Two exact identities for isotropic orientation averages show that the mean resolved shear stress is proportional to the von Mises equivalent stress, and that the direction of macroscopic plastic flow, obtained from the hypothesis that the plastic slip rate on a system is proportional to the resolved shear stress acting on it, is the stress deviator. The result is an associated $J_2$ flow theory whose hardening law is not fitted but follows from the kinetics of thermally activated dislocation depinning and the evolution equations for the dislocation density and the effective disorder temperature of thermodynamic dislocation theory, written as rates with respect to time so that arbitrary loading paths can be followed. For torsion the theory yields the torque--twist relation of bars and tubes without the classical reductions to a shear stress--strain curve. The parameters for copper are identified jointly from Hopkinson-bar tension, dynamic compression at room and elevated temperatures, and torque--twist records at several twist rates. One set of material parameters, consistent with the earlier compression-only identification, describes tension, compression and torsion from room temperature to $1173$\,K and from $10$ to $2300$\,s$^{-1}$ to $6$\,\% rms over 142 data points; the tension--torsion discrepancy noted by Johnson and Cook is traced to the initial dislocation state of their torsion specimens.

Explore related subjects

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Khanh Chau Le. 2026-09-29. Averaging in thermodynamic dislocation theory: general macroscopically uniform stress and strain states. https://arxiv.org/abs/2609.36681

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

Crystal Dislocations as Atomic Scale Ratchets

The symmetry of a system's response to external stimuli is a fundamental concept in physics and materials science. At the microscopic scale, breaking this symmetry to achieve a rectified response is exceptionally difficult to engineer and remains rare in nature. Conventional micromechanics models of crystalline solids often assume a symmetric response to applied stress, where reversing the load simply inverts the direction of defect velocity without altering its magnitude. In this work, we report an atomic-scale, geometry-rooted mechanism that breaks this symmetry. Molecular dynamics simulations of face-centered cubic nickel reveal that dislocations containing atomic-scale jogs exhibit asymmetric mobility under opposite applied stresses: reversing the loading direction triggers significantly higher drag. This asymmetry arises from the coupling of two internal variables with different transformation parity: a non-affine displacement of an atom at the jog core, and a strain-like tensor associated with the advance of the dislocation. Because jogs are ubiquitous structures in plastic deformation, this discovery challenges classical descriptions of plastic deformation mechanisms, with direct implications for cyclic creep, and opens new pathways for defect engineering to enhance fatigue resistance.

cond-mat.mtrl-sci↗

Orbital-engineered px,y-kagome lattice in a halogen monolayer

Multi-orbital kagome lattices with explicit orbital degrees of freedom remain largely unexplored, as most experimentally realized systems rely on complex d-electron manifolds that are approximated by isotropic single-orbital models. Here, we overcome this limitation by realizing a px,y-orbital kagome lattice through deposition of a Br monolayer on Ag(111), where orbital filtering selectively suppresses the pz channel. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density-functional-theory calculations reveal a large-area, highly ordered kagome structure whose band dispersions quantitatively match the anisotropic px,y tight-binding model. To extract the intrinsic manifold from the substrate background, we construct an effective H-passivated model, which uncover the intrinsic electronic structure and reveals nontrivial topological characteristics of the px,y kagome manifold driven by first-order spin-orbit coupling effect. Our work establishes Br/Ag(111) as an experimentally accessible platform for multi-orbital kagome physics, extending the kagome paradigm from the conventional d-orbital regime to an orbitally engineered topological setting.

cond-mat.mtrl-sci↗

From Automated Simulation to Autonomous Discovery: A Hierarchical Framework for Agentic Computational Materials Science

The convergence of large language models, materials-specific foundation models, and agentic artificial intelligence is reshaping the paradigm of computational materials discovery. While high-throughput computation, automated workflows, and data-driven modeling have greatly expanded the scale of materials exploration, the core scientific decision-making loop remains largely human-directed. Agentic AI introduces the possibility of systems that can autonomously reason about materials objectives, execute simulations, and refine strategies. However, the rapid emergence of such systems has created a critical need for a unified and operational framework to define, evaluate, and guide scientific autonomy in computational materials discovery. In this Perspective, we propose the Computational Materials Agent Autonomy Level (CMA-AL) framework, a hierarchical taxonomy defining six levels of autonomous agency in computational materials science: scripted excecutor, LLM-assisted operator, adaptive explorer, experiment-ready modeler, agentic digital twin, and self-extending intelligence. We further map emerging agentic systems onto the framework and identify key scientific and technological challenges toward higher autonomy. CMA-AL provides a common language for characterizing agentic computational materials discovery, evaluating the maturity of emerging systems, and guiding their evolution toward increasingly autonomous materials discovery.

cond-mat.mtrl-sci↗